- 1 of 1 defined stereocentres
3-{[(2S)-1-Methyl-2-pyrrolidinyl]methoxy}pyridine
CN1CCC[C@H]1COC2=CN=CC=C2
InChI=1S/C11H16N2O/c1-13-7-3-4-10(13)9-14-11-5-2-6-12-8-11/h2,5-6,8,10H,3-4,7,9H2,1H3/t10-/m0/s1
MVLJPWPLDPHKST-JTQLQIEISA-N
CSID:7969908, http://www.chemspider.com/Chemical-Structure.7969908.html (accessed 09:32, Mar 28, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 281.56 (Adapted Stein & Brown method) Melting Pt (deg C): 74.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00178 (Modified Grain method) Subcooled liquid VP: 0.00516 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.241e+004 log Kow used: 1.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2815e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.389E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.38 (KowWin est) Log Kaw used: -8.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4281 Biowin2 (Non-Linear Model) : 0.2085 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2472 (months ) Biowin4 (Primary Survey Model) : 3.3407 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3714 Biowin6 (MITI Non-Linear Model): 0.1836 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1756 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.688 Pa (0.00516 mm Hg) Log Koa (Koawin est ): 9.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.36E-006 Octanol/air (Koa) model: 0.000676 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000157 Mackay model : 0.000349 Octanol/air (Koa) model: 0.0513 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.7090 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.939 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000253 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1801 Log Koc: 3.255 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.362 (BCF = 2.3) log Kow used: 1.38 (estimated) Volatilization from Water: Henry LC: 2.13E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.811E+006 hours (1.588E+005 days) Half-Life from Model Lake : 4.158E+007 hours (1.732E+006 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.002 1.88 1000 Water 37.3 1.44e+003 1000 Soil 62.7 2.88e+003 1000 Sediment 0.09 1.3e+004 0 Persistence Time: 1.41e+003 hr
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